(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro(1,2,2,4-2H4)naphthalen-1-ol

• ChemBase ID: 167134
• Molecular Formular: C16H14Cl2O
• Molecular Mass: 293.18776
• Monoisotopic Mass: 292.04217043
• SMILES: [C@H]1(c2c([C@@H](CC1)c1ccc(c(c1)Cl)Cl)cccc2)O
• Canonical SMILES: O[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H14Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16,19H,6,8H2/t11?,16-/m0/s1
• InChIKey: GZQAUCBRPSENQB-NBFOKTCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro(1,2,2,4-^2H₄)naphthalen-1-ol
• IUPAC Traditional name: (1S,4S)-4-(3,4-dichlorophenyl)(1,2,2,4-^2H₄)-3H-naphthalen-1-ol
• Synonyms: cis-(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-naphthalen-1-ol-d4

Database IDs

• PubChem SID: 162261267
• PubChem CID: 45038974

CALCULATED PROPERTIES

• Acid pKa: 14.456788
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8236012
• LogD (pH = 7.4): 4.8236012
• Log P: 4.8236012
• Molar Refractivity: 79.3089 cm^3
• Polarizability: 30.927853 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Orange Oil